#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:41:46 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180800 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/31/2013175.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2013175_Fobs loop_ _publ_author_name 'Usman, Anwar' 'Fun, Hoong-Kun' 'Chantrapromma, Suchada' 'Zhu, Hai-Liang' 'Wang, Xian-Jiang' _publ_section_title ; Polymeric structure of (ethylenediamine)silver(I) 3-nitrobenzoate monohydrate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m97 _journal_page_last m99 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 67.825 _cell_angle_beta 72.047 _cell_angle_gamma 83.078 _cell_length_a 7.1816 _cell_length_b 9.6857 _cell_length_c 10.1259 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.7499 _cod_data_source_file jz1543Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'jz1543r in P-1 (30 sec, R.T.)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 122.89 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 2032.52 1859.46 39.07 o 2 0 0 241.69 230.59 6.27 o 3 0 0 6731.97 6816.05 79.29 o 4 0 0 2216.79 2224.50 26.56 o 5 0 0 537.00 541.06 9.24 o 6 0 0 2.00 3.74 0.98 o 7 0 0 714.69 704.68 17.50 o 8 0 0 339.10 341.29 10.56 o 9 0 0 235.05 238.09 8.82 o -9 1 0 0.45 3.01 1.95 o -8 1 0 246.33 236.79 8.29 o -7 1 0 642.24 659.07 11.76 o -6 1 0 580.29 562.70 9.96 o -5 1 0 28.41 27.70 1.45 o -4 1 0 2113.95 2172.01 36.64 o -3 1 0 3786.06 3768.77 54.11 o -2 1 0 200.04 243.12 5.68 o -1 1 0 62.72 78.31 1.50 o 1 1 0 4208.60 4409.00 89.56 o 2 1 0 2061.21 2097.70 30.67 o 3 1 0 93.42 93.39 2.00 o 4 1 0 693.03 695.85 8.97 o 5 1 0 809.69 802.85 10.45 o 6 1 0 958.88 957.12 22.01 o 7 1 0 29.86 34.11 2.89 o 8 1 0 118.35 116.77 5.52 o 9 1 0 219.42 222.16 8.56 o -7 2 0 280.90 289.02 13.71 o -6 2 0 576.31 558.75 10.01 o -5 2 0 1774.46 1768.39 33.10 o -4 2 0 16.60 21.50 1.27 o -3 2 0 651.18 675.10 10.63 o -2 2 0 9046.38 8867.23 103.07 o -1 2 0 855.37 864.04 10.61 o 0 2 0 1391.98 1455.67 21.79 o 1 2 0 171.27 181.67 4.57 o 2 2 0 1753.19 1737.59 36.00 o 3 2 0 3776.85 3709.36 80.08 o 4 2 0 1035.53 1043.44 25.14 o 5 2 0 491.93 512.66 12.28 o 6 2 0 1325.52 1280.55 28.51 o 7 2 0 989.51 963.52 23.02 o 8 2 0 2.01 3.16 1.77 o -8 3 0 364.88 355.87 11.48 o -7 3 0 140.25 142.33 6.02 o -6 3 0 204.07 213.73 4.98 o -5 3 0 852.35 851.73 13.97 o -4 3 0 1944.27 1908.47 57.72 o -3 3 0 306.68 297.91 4.27 o -2 3 0 197.02 208.28 3.09 o -1 3 0 7415.23 7379.68 178.33 o 0 3 0 13157.27 13563.53 194.82 o 1 3 0 1222.80 1198.76 47.51 o 2 3 0 118.48 105.53 3.45 o 3 3 0 6057.74 6211.22 125.98 o 4 3 0 1100.04 1169.54 25.50 o 5 3 0 162.02 172.28 5.55 o 6 3 0 151.42 149.32 5.90 o 7 3 0 533.81 511.74 14.14 o 8 3 0 622.68 599.36 16.50 o -8 4 0 191.86 198.34 8.03 o -7 4 0 462.45 433.22 12.96 o -6 4 0 35.09 46.72 3.19 o -5 4 0 1.33 3.60 1.05 o -4 4 0 1600.56 1609.93 24.45 o -3 4 0 1592.78 1599.16 19.46 o -2 4 0 392.41 399.33 14.19 o -1 4 0 324.34 352.19 6.04 o 0 4 0 5038.00 5352.55 77.41 o 1 4 0 495.74 407.25 11.39 o 2 4 0 435.80 384.97 9.56 o 3 4 0 349.67 329.90 8.71 o 4 4 0 844.84 832.41 19.12 o 5 4 0 421.65 433.57 11.33 o 6 4 0 113.80 114.32 4.69 o 7 4 0 8.75 15.35 2.60 o 8 4 0 9.36 11.33 2.39 o -8 5 0 7.09 12.72 2.57 o -7 5 0 294.28 281.18 9.89 o -6 5 0 299.27 298.23 9.83 o -5 5 0 321.87 327.86 10.09 o -4 5 0 54.86 56.96 3.22 o -3 5 0 704.52 699.31 11.58 o -2 5 0 2632.30 2553.84 37.92 o -1 5 0 1287.59 1325.57 35.21 o 0 5 0 189.61 226.05 6.92 o 1 5 0 988.54 1084.46 16.60 o 2 5 0 1163.96 1154.04 25.50 o 3 5 0 1540.03 1560.05 33.85 o 4 5 0 14.17 14.93 2.07 o 5 5 0 456.54 462.96 12.31 o 6 5 0 1786.83 1824.05 40.16 o 7 5 0 237.07 227.08 8.44 o 8 5 0 3.44 4.34 2.01 o -7 6 0 16.09 22.31 3.13 o -6 6 0 186.75 192.59 7.58 o -5 6 0 544.50 514.52 14.40 o -4 6 0 372.75 361.89 10.68 o -3 6 0 0.10 3.66 1.36 o -2 6 0 592.98 617.41 23.40 o -1 6 0 1795.71 1760.29 26.74 o 0 6 0 1133.63 1159.48 20.07 o 1 6 0 57.21 54.24 3.04 o 2 6 0 755.68 815.94 19.15 o 3 6 0 1337.32 1331.46 29.78 o 4 6 0 283.17 292.36 8.91 o 5 6 0 1.08 1.59 1.45 o 6 6 0 234.26 245.29 8.32 o 7 6 0 367.78 384.14 12.13 o -7 7 0 129.28 134.39 6.67 o -6 7 0 0.15 2.77 1.74 o -5 7 0 178.06 173.61 7.05 o -4 7 0 521.67 514.28 14.25 o -3 7 0 157.84 151.51 5.81 o -2 7 0 102.14 101.87 2.99 o -1 7 0 278.70 306.79 7.01 o 0 7 0 777.08 761.48 12.59 o 1 7 0 511.57 517.11 13.34 o 2 7 0 30.56 28.15 2.51 o 3 7 0 240.97 284.42 8.88 o 4 7 0 512.60 506.76 13.75 o 5 7 0 202.49 198.75 7.35 o 6 7 0 35.00 33.41 3.13 o -6 8 0 141.02 150.12 7.02 o -5 8 0 107.13 107.09 5.49 o -4 8 0 224.24 218.64 8.03 o -3 8 0 417.77 407.98 11.86 o -2 8 0 524.47 521.43 9.65 o -1 8 0 58.57 55.70 4.66 o 0 8 0 76.03 80.89 3.98 o 1 8 0 503.19 475.00 12.84 o 2 8 0 397.30 378.39 11.04 o 3 8 0 34.51 34.11 2.98 o 4 8 0 64.55 60.08 3.81 o 5 8 0 234.00 237.74 8.59 o 6 8 0 354.00 334.38 11.01 o -5 9 0 91.62 92.34 5.28 o -4 9 0 100.02 96.29 5.08 o -3 9 0 2.74 5.93 1.92 o -2 9 0 265.15 278.73 8.88 o -1 9 0 365.88 380.45 11.16 o 0 9 0 39.45 40.64 3.13 o 1 9 0 0.75 1.18 1.51 o 2 9 0 422.98 418.22 12.34 o 3 9 0 176.28 159.95 6.70 o 4 9 0 64.72 56.45 3.92 o 5 9 0 37.40 42.02 3.57 o 6 9 0 139.40 153.13 7.05 o -4 10 0 97.48 100.60 5.43 o -3 10 0 18.51 21.51 2.95 o -1 10 0 210.64 209.38 7.73 o 0 10 0 77.38 84.13 4.63 o 1 10 0 81.73 85.67 4.72 o 2 10 0 4.65 9.56 2.12 o 3 10 0 105.94 109.25 5.58 o 4 10 0 132.65 137.58 6.52 o 5 10 0 55.19 59.08 4.34 o -1 11 0 2.07 5.64 1.77 o 0 11 0 74.50 76.28 4.63 o 1 11 0 57.95 61.09 4.19 o 2 11 0 98.77 98.39 5.49 o 3 11 0 0.10 1.56 1.92 o -2 -11 1 1.57 7.38 2.30 o -1 -11 1 40.05 41.96 3.63 o 0 -11 1 45.29 45.36 3.60 o 1 -11 1 21.03 27.53 2.95 o -4 -10 1 65.41 69.88 4.66 o -3 -10 1 117.27 117.75 5.99 o -2 -10 1 134.75 133.09 6.26 o -1 -10 1 4.22 7.58 2.24 o 0 -10 1 40.41 42.26 3.28 o 1 -10 1 105.00 118.87 5.61 o 4 -10 1 27.26 31.96 3.13 o -5 -9 1 53.72 55.48 4.04 o -4 -9 1 2.83 5.84 2.12 o -3 -9 1 5.76 4.28 1.83 o -2 -9 1 554.61 505.22 14.46 o -1 -9 1 265.08 248.24 8.68 o 0 -9 1 67.88 69.26 4.10 o 1 -9 1 408.91 375.52 11.30 o 2 -9 1 244.89 268.84 8.88 o 3 -9 1 61.15 59.67 3.81 o 4 -9 1 1.27 1.15 1.83 o 5 -9 1 70.15 62.03 4.34 o -6 -8 1 58.19 66.46 4.28 o -5 -8 1 305.06 301.72 10.21 o -4 -8 1 242.28 243.76 8.65 o -3 -8 1 28.28 34.56 3.01 o -2 -8 1 155.04 146.58 6.05 o -1 -8 1 150.20 147.91 5.96 o 0 -8 1 330.57 343.65 10.24 o 1 -8 1 74.40 75.16 3.95 o 2 -8 1 21.03 20.06 1.49 o 3 -8 1 216.61 229.21 7.91 o 4 -8 1 204.13 207.08 7.76 o 5 -8 1 91.01 92.10 5.05 o 6 -8 1 0.06 1.83 2.07 o -6 -7 1 47.45 57.44 3.04 o -5 -7 1 50.58 55.33 3.69 o -4 -7 1 526.13 500.35 13.87 o -3 -7 1 574.78 585.25 15.38 o -2 -7 1 221.44 239.39 7.82 o -1 -7 1 126.21 114.59 4.87 o 0 -7 1 218.89 211.65 7.05 o 1 -7 1 586.16 587.19 10.32 o 2 -7 1 221.04 216.09 13.84 o 3 -7 1 1.67 1.33 1.22 o 4 -7 1 534.22 530.01 14.55 o 5 -7 1 528.01 538.19 15.29 o 6 -7 1 45.34 43.73 3.48 o 7 -7 1 11.48 18.74 3.04 o -7 -6 1 143.63 133.65 6.37 o -6 -6 1 392.07 390.41 12.17 o -5 -6 1 115.86 128.11 5.46 o -4 -6 1 89.63 104.41 4.66 o -3 -6 1 279.56 285.07 8.65 o -2 -6 1 1700.44 1723.89 37.63 o -1 -6 1 396.01 378.36 10.27 o 0 -6 1 40.54 48.43 1.79 o 1 -6 1 2365.90 2398.18 35.97 o 2 -6 1 586.65 558.07 13.71 o 3 -6 1 89.46 85.18 2.67 o 4 -6 1 34.95 40.43 2.83 o 5 -6 1 289.70 277.99 9.24 o 6 -6 1 167.68 165.08 6.93 o 7 -6 1 141.78 140.38 6.61 o -7 -5 1 0.43 3.07 1.62 o -6 -5 1 228.23 229.65 7.11 o -5 -5 1 598.88 633.27 15.99 o -4 -5 1 1178.41 1187.63 26.88 o -3 -5 1 7.04 13.57 2.15 o -2 -5 1 845.36 807.00 18.71 o -1 -5 1 1545.67 1557.04 23.45 o 0 -5 1 1616.06 1722.21 28.70 o 1 -5 1 79.02 103.18 2.67 o 2 -5 1 1672.53 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122.32 o 4 1 1 0.10 0.92 0.72 o 5 1 1 821.14 862.59 22.46 o 6 1 1 992.52 990.11 22.37 o 7 1 1 463.97 464.05 12.54 o 8 1 1 15.75 15.43 2.51 o 9 1 1 95.35 96.94 5.19 o -8 2 1 167.10 169.13 6.93 o -7 2 1 106.84 106.21 3.48 o -6 2 1 302.93 295.03 6.28 o -5 2 1 1600.74 1585.21 24.31 o -4 2 1 2261.13 2248.46 33.29 o -3 2 1 199.02 195.60 3.90 o -2 2 1 1769.18 1798.57 26.31 o -1 2 1 2543.24 2562.41 36.90 o 0 2 1 9384.67 9138.16 138.35 o 1 2 1 419.40 434.65 8.69 o 2 2 1 338.89 350.92 5.62 o 3 2 1 6405.00 6297.34 102.30 o 4 2 1 3194.30 3173.15 102.84 o 5 2 1 0.28 4.10 0.91 o 6 2 1 219.34 237.14 5.06 o 7 2 1 1129.16 1109.57 25.56 o 8 2 1 177.08 162.75 6.61 o 9 2 1 62.34 55.48 4.22 o -7 3 1 307.68 316.71 7.01 o -6 3 1 57.91 61.37 2.44 o -5 3 1 56.11 60.10 2.32 o -4 3 1 1708.75 1726.60 26.08 o -3 3 1 3247.18 3351.02 48.64 o -2 3 1 613.58 609.45 13.05 o -1 3 1 1874.00 1935.15 28.44 o 0 3 1 11730.79 11728.86 168.49 o 1 3 1 1656.29 1698.63 35.56 o 2 3 1 533.81 506.25 7.98 o 3 3 1 137.24 135.01 2.65 o 4 3 1 580.78 566.66 13.34 o 5 3 1 1528.63 1618.86 34.79 o 6 3 1 376.56 381.13 10.18 o 7 3 1 87.55 90.69 4.66 o 8 3 1 258.65 249.60 8.82 o 9 3 1 355.74 351.65 11.66 o -8 4 1 34.93 34.41 3.28 o -7 4 1 426.35 414.83 12.60 o -6 4 1 338.17 332.54 7.05 o -5 4 1 72.11 66.01 2.49 o -4 4 1 196.23 212.08 4.69 o -3 4 1 400.14 387.82 5.46 o -2 4 1 1003.07 1046.53 16.04 o -1 4 1 1738.11 1850.79 34.67 o 0 4 1 970.53 1077.29 16.30 o 1 4 1 4009.70 3958.21 57.46 o 2 4 1 8566.02 8555.10 177.12 o 3 4 1 51.44 34.97 2.12 o 4 4 1 82.91 88.33 3.66 o 5 4 1 1141.99 1104.91 24.85 o 6 4 1 816.50 790.44 18.83 o 8 4 1 128.74 130.70 6.05 o -8 5 1 115.60 123.32 6.40 o -7 5 1 0.86 0.80 1.74 o -6 5 1 345.84 336.42 10.74 o -5 5 1 1466.66 1424.82 22.47 o -4 5 1 422.83 416.79 8.79 o -3 5 1 140.37 154.34 5.37 o -2 5 1 1501.21 1523.28 23.10 o -1 5 1 1271.76 1236.10 18.89 o 0 5 1 1157.43 1175.42 17.95 o 1 5 1 14.00 20.23 0.97 o 2 5 1 489.58 464.08 7.60 o 3 5 1 3860.83 3743.86 77.32 o 4 5 1 599.99 554.98 13.78 o 5 5 1 18.57 23.49 2.30 o 6 5 1 450.95 467.04 12.57 o 8 5 1 126.20 108.39 5.61 o -7 6 1 52.75 58.87 4.16 o -6 6 1 2.49 6.29 1.92 o -5 6 1 185.23 183.35 7.08 o -4 6 1 904.41 921.56 22.34 o -3 6 1 374.84 347.84 9.89 o -2 6 1 45.52 44.70 1.76 o -1 6 1 1243.81 1249.35 20.51 o 0 6 1 3248.56 3279.03 94.79 o 1 6 1 164.02 146.01 3.21 o 2 6 1 61.80 58.76 3.04 o 4 6 1 516.24 476.51 12.54 o 5 6 1 488.68 477.01 12.87 o 6 6 1 0.18 1.68 1.71 o 7 6 1 197.13 201.38 7.44 o 8 6 1 196.08 198.93 8.17 o -7 7 1 174.78 171.19 7.67 o -6 7 1 32.67 37.09 3.28 o -5 7 1 31.01 39.07 3.10 o -4 7 1 259.08 243.76 8.35 o -3 7 1 326.74 313.34 9.47 o -2 7 1 399.33 377.34 7.17 o -1 7 1 23.33 24.09 1.42 o 0 7 1 444.22 460.91 8.19 o 1 7 1 1070.26 1097.68 24.85 o 2 7 1 1285.26 1282.35 28.80 o 3 7 1 21.58 24.88 2.51 o 4 7 1 82.22 93.78 4.52 o 5 7 1 387.44 386.94 11.39 o 6 7 1 257.49 253.14 8.74 o 7 7 1 17.36 19.03 2.98 o -6 8 1 111.11 113.17 5.99 o -5 8 1 227.05 228.24 8.71 o -4 8 1 134.77 147.35 6.34 o -3 8 1 33.32 28.65 2.48 o -2 8 1 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